pyztraj
Fast molecular dynamics trajectory analysis powered by Zig.
Installation
From PyPI (recommended)
pip install pyztraj
# or
uv pip install pyztraj
Pre-built wheels are available for Linux (x86_64/aarch64), macOS (x86_64/ARM64), and Windows (amd64) with Python 3.11–3.13.
From source
Requires Zig 0.15.2+.
git clone https://github.com/N283T/ztraj.git
cd ztraj/python
pip install .
Usage
import pyztraj
# Load a PDB structure
struct = pyztraj.load_pdb("structure.pdb")
# Compute pairwise distances
distances = pyztraj.compute_distances(struct.coords, pairs)
# Stream XTC trajectory frames
with pyztraj.open_xtc("trajectory.xtc", struct.n_atoms) as reader:
for frame in reader:
rg = pyztraj.compute_rg(frame.coords, struct.masses)
1 maintainer
Metadata
1 maintainer
Release files for pyztraj 0.8.0
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Source distribution (sdist)
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Built distributions (wheels)
Total release size: 30.0 MB
Release files / pyztraj-0.8.0.tar.gz
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